PositivelySplitEwald

The PositivelySplitEwald integrator implements Brownian Dynamics with Hydrodynamic Interactions using the Positively Split Ewald method for triply periodic systems. This integrator is a wrapper around the UAMMD BDHI::EulerMaruyama<BDHI::PSE> integrator.

For more details on the underlying method, please refer to the UAMMD BDHI documentation.

type: BDHITriplePeriodic, PositivelySplitEwald
parameters:
- timeStep: real: Time step \([time]\)
- temperature: real: Temperature of the system \([energy]\)
- viscosity: real: Viscosity of the fluid \([mass/(distance \cdot time)]\)
- hydrodynamicRadius: real: Hydrodynamic radius of the particles \([distance]\) (default: 1.0)
- tolerance: real: Tolerance for the Ewald sum (default: 1e-3)
- psi: real: Ewald splitting parameter (default: 0.5)

Example:

"pse":{
  "type":["BDHITriplePeriodic","PositivelySplitEwald"],
  "parameters":{
    "timeStep": 0.01,
    "temperature": 1.0,
    "viscosity": 1.0,
    "hydrodynamicRadius": 0.5,
    "tolerance": 1e-4,
    "psi": 0.6
  }
}

Note

This integrator is suitable for systems with periodic boundary conditions in all three dimensions.

Warning

This integrator assumes that particle masses are defined in the particle data.